Data relating to "Explicit Detection of the Mechanism of Platinum Nanoparticle Shape Control by Polyvinylpyrrolidone"

Polyvinylpyrrolidone (PVP) is a widely used soluble polymer that is used in the production of nanoscale colloidal metal particles. The shape of the nanoparticles produced using this route is controlled by the interaction of the polymer and the functional groups of its monomer units with the facets of the growing nanoparticles. In this work we have used the sensitivity of cyclic voltametry to metal surface Miller index to understand the relative affinity of PVP for (111) and (100) facets of single crystal Pt surfaces. This is coupled with DFT calculations that reveal the preference of the monomer units for the various surface sites. This shows that the PVP interaction with the (100) surface is considerably stronger than with the (111), shedding light on the origins of morphological control for nanoparticle synthesis. Data sets for titled paper covering CV plots, spectra and VASP DFT calculations.

聚乙烯吡咯烷酮（Polyvinylpyrrolidone, PVP）是一类应用广泛的可溶性聚合物，常用于纳米级胶体金属颗粒的制备。通过该路线制备的纳米颗粒形貌，可通过聚合物及其单体单元的官能团与生长中纳米颗粒的晶面之间的相互作用实现精准调控。本研究利用循环伏安法（cyclic voltametry）对金属表面米勒指数（Miller index）的敏感性，探究了PVP在单晶铂（Pt）(111)与(100)晶面上的相对吸附亲和力。结合密度泛函理论（DFT）计算，本研究揭示了PVP单体单元在不同表面位点的吸附偏好性。结果表明，PVP与(100)晶面的相互作用显著强于(111)晶面，这为阐明纳米颗粒合成中的形貌调控机制提供了关键依据。本数据集对应上述标题的学术论文，涵盖循环伏安曲线、光谱数据以及VASP密度泛函理论计算结果。